NP-MRD: Showing NP-Card for catechol (NP0203969)

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Record Information

Version

2.0

Created at

2022-09-04 23:33:27 UTC

Updated at

2024-09-03 04:16:47 UTC

NP-MRD ID

NP0203969

Natural Product DOI

https://doi.org/10.57994/0803

Secondary Accession Numbers

None

Natural Product Identification

Common Name

catechol

Description

2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol, also known as (+/-)-catechin or catechins, belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol. 2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol is an extremely weak basic (essentially neutral) compound (based on its pKa). catechol is found in Abies nephrolepis, Acacia baileyana, Acacia confusa, Acacia mearnsii, Vachellia pennatula, Senegalia polyacantha, Acaena magellanica, Acer barbinerve, Acer nikoense, Actinidia chinensis, Aesculus californica, Aesculus hippocastanum, Agrobacterium rhizogenes, Albizia lebbeck, Alhagi sparsifolia, Alpinia zerumbet, Anacardium humile, Annona ambotay, Arbutus unedo, Areca catechu, Artabotrys hexapetalus, Artocarpus lacucha, Artocarpus tonkinensis, Azadirachta indica, Banisteriopsis caapi, Begonia fagifolia, Begonia nantoensis, Berchemia formosana, Bergia capensis, Betula davurica, Betula ovalifolia, Betula papyrifera, Betula pendula, Betula platyphylla, Betula pubescens, Byrsonima crassifolia, Oncoba glauca, Calophyllum inophyllum, Camellia crassicolumna, Camellia japonica, Camellia sinensis, Campylospermum flavum, Carallia brachiata, Carpinus cordata, Cassia fistula, Castanea sativa, Cedrela odorata, Ceiba pentandra, Celastrus flagellaris, Celastrus orbiculatus, Chaenomeles japonica, Chaenomeles sinensis, Chamaebatia foliolosa, Chamaecyparis formosensis, Chimarrhis turbinata, Chrysophyllum cainito, Cinnamomum aromaticum, Cinnamomum bejolghota, Cinnamomum burmannii, Cinnamomum kotoense, Cinnamomum philippinense, Cinnamomum subavenium, Cinnamomum tenuifolium, Cistus incanus, Cola acuminata, Coleogyne ramosissima, Cotoneaster orbicularis, Cotoneaster symondsii, Crataegus sinaica, Croton insularis, Croton lechleri, Cryptocarya obovata, Cupania americana, Cupressus sempervirens, Cycas circinalis, Cyperus longus, Dicranopteris pedata, Dimocarpus longan, Dioscorea alata, Dioscorea antaly, Dioscorea bulbifera, Dioscorea cirrhosa, Diospyros kaki, Dorstenia contrajerva, Elephantorrhiza goetzei, Embelia ribes, Entada phaseoloides, Erica arborea, Eriobotrya japonica, Erythroxylum passerinum, Eucalyptus alba, Eucalyptus ovata, Euclea divinorum, Eugenia brasiliensis, Excoecaria agallocha, Fagopyrum esculentum, Fagus sylvatica, Fragaria ananassa, Chrysophyllum perpulchrum, Garcinia dulcis, Garcinia mangostana, Geranium sanguineum, Geranium thunbergii, Ginkgo biloba, Gossypium hirsutum, Guazuma ulmifolia, Hamamelis virginiana, Hedysarum theinum, Hibiscus cannabinus, Hippophae rhamnoides, Hypericum patulum, Hypericum perforatum, Hypericum triquetrifolium, Illicium anisatum, Isodon japonicus, Ixora coccinea, Juniperus excelsa, Kadsura heteroclita, Kandelia candel, Kummerowia stipulacea, Leptarrhena pyrolifolia, Lindera aggregata, Litchi chinensis, Litsea glutinosa, Litsea szemaois, Lotus corniculatus, Dorycnium hirsutum, Lotus pedunculatus, Lupinus angustifolius, Malus domestica, Malus pumila, Mammea americana, Mangifera indica, Manilkara zapota, Maytenus boaria, Mesua ferrea, Microcos paniculata, Microtropis fokienensis, Millettia brandisiana, Mitrella kentii, Monteverdia ilicifolia, Myrcia multiflora, Nageia nagi, Nelia pillansii, Nelumbo nucifera, Neocheiropteris fortunei, Ocotea porosa, Oenothera biennis, Osyris alba, Parameria laevigata, Parthenocissus tricuspidata, Paullinia cupana, Pavetta owariensis, Pentadesma butyracea, Persicaria hydropiper, Persicaria lapathifolia, Phaseolus vulgaris, Phoenix loureiroi, Phyllanthus emblica, Phyllocladus alpinus, Picea abies, Pinalia floribunda, Pinus massoniana, Pinus sylvestris, Platanus orientalis, Platycarya strobilacea, Podocarpus fasciculus, Podocarpus macrophyllus, Polygonum maritimum, Potentilla anserina, Potentilla erecta, Dasiphora fruticosa, Potentilla longifolia, Prinsepia utilis, Prosopis juliflora, Prunus avium, Prunus dulcis, Prunus maximowiczii, Prunus mume, Prunus prostrata, Prunus yedoensis, Pseudocedrela kotschyi, Pseudotsuga menziesii, Psidium cattleyanum, Psidium guajava, Pyracantha coccinea, Pyrola incarnata, Quercus acutissima, Quercus coccifera, Quercus dentata, Quercus ilex, Quercus miyagii, Quercus robur, Rheum australe, Rhizophora stylosa, Rhodiola semenovii, Rhododendron dauricum, Rhododendron decorum, Rhododendron mucronatum, Rhododendron spinuliferum, Rodgersia sambucifolia, Rosa canina, Rosa chinensis, Rosa cymosa, Rosa henryi, Rosa laevigata, Rosa transmorrisonensis, Rubus glaucus, Rumex acetosa, Rumex japonicus, Rumex patientia, Salacia chinensis, Sanguisorba alpina, Saraca asoca, Schisandra lancifolia, Schisandra propinqua, Scolopia spinosa, Scurrula atropurpurea, Smilax china, Smilax corbularia, Sorbus decora, Sorbus tianschanica, Spathelia excelsa, Stachyurus himalaicus, Tamarindus indica, Taxodium distichum, Tectaria subtriphylla, Terminalia brachystemma, Theobroma grandiflorum, Thujopsis dolabrata, Toona sinensis, Mallotus nudiflorus, Trichilia catigua, Tripterospermum chinense, Typha capensis, Ulmus davidiana, Uncaria rhynchophylla, Vachellia nilotica, Viburnum cylindricum, Viburnum opulus, Vicia faba, Vitis vinifera, Waltheria indica, Woodwardia orientalis, Xylocarpus granatum, Xylopia vielana, Zanthoxylum piperitum and Ziziphus jujuba. Members of the class of hydroxyflavan that have a flavan-3-ol skeleton and its substituted derivatives.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 35 37  0  0  0  0  0  0  0  0999 V2000
    4.3783    3.3762   -0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460    2.1455   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229    0.9535   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692   -0.2671   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512   -1.4098   -0.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -0.3098   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323    0.8957   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    2.0995   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    0.8455   -0.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965   -0.2750    0.5901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6472   -0.1453    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844   -0.3626    1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551   -0.2417    1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000    0.0932    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7746    0.2176    0.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    0.3150   -0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    0.6574   -1.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062    0.1883   -0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999   -1.5822    0.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4442   -2.0156   -1.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.6201   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    4.2338   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    0.9954   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -2.3425   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    3.0373   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643   -0.2046    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073   -0.6314    2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347   -0.4141    2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3050    0.0584    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3069    0.7401   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    0.3728   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991   -2.3526    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -2.6283   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101   -2.2130   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -2.2094    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 21  1  0
 21  6  1  0
  6  4  2  0
  4  5  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2  8  1  0
  8  7  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 18  2  0
 18 16  1  0
 16 17  1  0
 16 14  2  0
 14 15  1  0
 14 13  1  0
 13 12  2  0
 10 19  1  0
 12 11  1  0
  7  6  1  0
 20 33  1  0
 19 32  1  1
 21 34  1  0
 21 35  1  0
  5 24  1  0
  3 23  1  0
  1 22  1  0
  8 25  1  0
 10 26  1  1
 18 31  1  0
 17 30  1  0
 15 29  1  0
 13 28  1  0
 12 27  1  0
M  END


  Mrv1652308201919062D          

 21 23  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 14  5  2  0  0  0  0
 14  9  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0203969

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2

> <INCHI_KEY>
PFTAWBLQPZVEMU-UHFFFAOYSA-N

> <FORMULA>
C15H14O6

> <MOLECULAR_WEIGHT>
290.2681

> <EXACT_MASS>
290.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.705070972203167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.795107015333333

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.62402269729718

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.004573813837975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.289719332242856

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
73.99970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-catechol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-AUG-19         0                                  
HETATM    1  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1   10                                                       
CONECT    3    7   12                                                       
CONECT    4    8   11                                                       
CONECT    5    8   14                                                       
CONECT    6    9   13                                                       
CONECT    7    1    3   15                                                  
CONECT    8    4    5   16                                                  
CONECT    9    6   11   14                                                  
CONECT   10    2   12   17                                                  
CONECT   11    4    9   18                                                  
CONECT   12    3   10   19                                                  
CONECT   13    6   15   20                                                  
CONECT   14    5    9   21                                                  
CONECT   15    7   13   21                                                  
CONECT   16    8                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

View in JSmol

Synonyms

Value	Source
(+/-)-catechin	ChEBI
Catechins	ChEBI

Chemical Formula

C₁₅H₁₄O₆

Average Mass

290.2681 Da

Monoisotopic Mass

290.07904 Da

IUPAC Name

2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

(-)-catechol

CAS Registry Number

Not Available

SMILES

OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2

InChI Key

PFTAWBLQPZVEMU-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	Not Available	Not Available	2023-08-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	Not Available	Not Available	2023-08-11	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abies nephrolepis	LOTUS Database	35616633
Acacia baileyana	LOTUS Database	35616633
Acacia confusa	LOTUS Database	35616633
Acacia mearnsii	LOTUS Database	35616633
Acacia pennatula	LOTUS Database	35616633
Acacia polyacantha	LOTUS Database	35616633
Acaena magellanica	LOTUS Database	35616633
Acer barbinerve	LOTUS Database	35616633
Acer nikoense	LOTUS Database	35616633
Actinidia chinensis	LOTUS Database	35616633
Aesculus californica	LOTUS Database	35616633
Aesculus hippocastanum	LOTUS Database	35616633
Agrobacterium rhizogenes	LOTUS Database	35616633
Albizia lebbeck	LOTUS Database	35616633
Alhagi sparsifolia	LOTUS Database	35616633
Alpinia zerumbet	LOTUS Database	35616633
Anacardium humile	LOTUS Database	35616633
Annona ambotay	LOTUS Database	35616633
Arbutus unedo	LOTUS Database	35616633
Areca catechu	LOTUS Database	35616633
Artabotrys hexapetalus	LOTUS Database	35616633
Artocarpus lacucha	LOTUS Database	35616633
Artocarpus tonkinensis	LOTUS Database	35616633
Azadirachta indica	LOTUS Database	35616633
Banisteriopsis caapi	LOTUS Database	35616633
Begonia fagifolia	LOTUS Database	35616633
Begonia nantoensis	LOTUS Database	35616633
Berchemia formosana	LOTUS Database	35616633
Bergia capensis	LOTUS Database	35616633
Betula davurica	LOTUS Database	35616633
Betula ovalifolia	LOTUS Database	35616633
Betula papyrifera	LOTUS Database	35616633
Betula pendula	LOTUS Database	35616633
Betula platyphylla	LOTUS Database	35616633
Betula pubescens	LOTUS Database	35616633
Byrsonima crassifolia	LOTUS Database	35616633
Caloncoba glauca	LOTUS Database	35616633
Calophyllum inophyllum	LOTUS Database	35616633
Camellia crassicolumna	LOTUS Database	35616633
Camellia japonica	LOTUS Database	35616633
Camellia sinensis	LOTUS Database	35616633
Campylospermum flavum	LOTUS Database	35616633
Carallia brachiata	LOTUS Database	35616633
Carpinus cordata	LOTUS Database	35616633
Cassia fistula	LOTUS Database	35616633
Castanea sativa	LOTUS Database	35616633
Cedrela odorata	LOTUS Database	35616633
Ceiba pentandra	LOTUS Database	35616633
Celastrus flagellaris	LOTUS Database	35616633
Celastrus orbiculatus	LOTUS Database	35616633
Chaenomeles japonica	LOTUS Database	35616633
Chaenomeles sinensis	LOTUS Database	35616633
Chamaebatia foliolosa	LOTUS Database	35616633
Chamaecyparis formosensis	LOTUS Database	35616633
Chimarrhis turbinata	LOTUS Database	35616633
Chrysophyllum cainito	LOTUS Database	35616633
Cinnamomum aromaticum	LOTUS Database	35616633
Cinnamomum bejolghota	LOTUS Database	35616633
Cinnamomum burmanni	LOTUS Database	35616633
Cinnamomum kotoense	LOTUS Database	35616633
Cinnamomum philippinense	LOTUS Database	35616633
Cinnamomum subavenium	LOTUS Database	35616633
Cinnamomum tenuifolium	LOTUS Database	35616633
Cistus incanus	LOTUS Database	35616633
Cola acuminata	LOTUS Database	35616633
Coleogyne ramosissima	LOTUS Database	35616633
Cotoneaster orbicularis	LOTUS Database	35616633
Cotoneaster symondsii	LOTUS Database	35616633
Crataegus sinaica	LOTUS Database	35616633
Croton insularis	LOTUS Database	35616633
Croton lechleri	LOTUS Database	35616633
Cryptocarya obovata	LOTUS Database	35616633
Cupania americana	LOTUS Database	35616633
Cupressus sempervirens	LOTUS Database	35616633
Cycas circinalis	LOTUS Database	35616633
Cyperus longus	LOTUS Database	35616633
Dicranopteris pedata	LOTUS Database	35616633
Dimocarpus longan	LOTUS Database	35616633
Dioscorea alata	LOTUS Database	35616633
Dioscorea antaly	LOTUS Database	35616633
Dioscorea bulbifera	LOTUS Database	35616633
Dioscorea cirrhosa	LOTUS Database	35616633
Diospyros kaki	LOTUS Database	35616633
Dorstenia contrajerva	LOTUS Database	35616633
Elephantorrhiza goetzei	LOTUS Database	35616633
Embelia ribes	LOTUS Database	35616633
Entada phaseoloides	LOTUS Database	35616633
Erica arborea	LOTUS Database	35616633
Eriobotrya japonica	LOTUS Database	35616633
Erythroxylum passerinum	LOTUS Database	35616633
Eucalyptus alba	LOTUS Database	35616633
Eucalyptus ovata	LOTUS Database	35616633
Euclea divinorum	LOTUS Database	35616633
Eugenia brasiliensis	LOTUS Database	35616633
Excoecaria agallocha	LOTUS Database	35616633
Fagopyrum esculentum	LOTUS Database	35616633
Fagus sylvatica	LOTUS Database	35616633
Fragaria x ananassa	LOTUS Database	35616633
Gambeya perpulchra	LOTUS Database	35616633
Garcinia dulcis	LOTUS Database	35616633
Garcinia mangostana	LOTUS Database	35616633
Geranium sanguineum	LOTUS Database	35616633
Geranium thunbergii	LOTUS Database	35616633
Ginkgo biloba	LOTUS Database	35616633
Gossypium hirsutum	LOTUS Database	35616633
Guazuma ulmifolia	LOTUS Database	35616633
Hamamelis virginiana	LOTUS Database	35616633
Hedysarum theinum	LOTUS Database	35616633
Hibiscus cannabinus	LOTUS Database	35616633
Hippophae rhamnoides	LOTUS Database	35616633
Hypericum patulum	LOTUS Database	35616633
Hypericum perforatum	LOTUS Database	35616633
Hypericum triquetrifolium	LOTUS Database	35616633
Illicium anisatum	LOTUS Database	35616633
Isodon japonicus	LOTUS Database	35616633
Ixora coccinea	LOTUS Database	35616633
Juniperus excelsa	LOTUS Database	35616633
Kadsura heteroclita	LOTUS Database	35616633
Kandelia candel	LOTUS Database	35616633
Kummerowia stipulacea	LOTUS Database	35616633
Leptarrhena pyrolifolia	LOTUS Database	35616633
Lindera aggregata	LOTUS Database	35616633
Litchi chinensis	LOTUS Database	35616633
Litsea glutinosa	LOTUS Database	35616633
Litsea szemaois	LOTUS Database	35616633
Lotus corniculatus	LOTUS Database	35616633
Lotus hirsutus	LOTUS Database	35616633
Lotus pedunculatus	LOTUS Database	35616633
Lupinus angustifolius	LOTUS Database	35616633
Malus domestica	LOTUS Database	35616633
Malus pumila	LOTUS Database	35616633
Mammea americana	LOTUS Database	35616633
Mangifera indica	LOTUS Database	35616633
Manilkara zapota	LOTUS Database	35616633
Maytenus boaria	LOTUS Database	35616633
Mesua ferrea	LOTUS Database	35616633
Microcos paniculata	LOTUS Database	35616633
Microtropis fokienensis	LOTUS Database	35616633
Millettia brandisiana	LOTUS Database	35616633
Mitrella kentii	LOTUS Database	35616633
Monteverdia ilicifolia	LOTUS Database	35616633
Myrcia multiflora	LOTUS Database	35616633
Nageia nagi	LOTUS Database	35616633
Nelia pillansii	LOTUS Database	35616633
Nelumbo nucifera	LOTUS Database	35616633
Neocheiropteris fortunei	LOTUS Database	35616633
Ocotea porosa	LOTUS Database	35616633
Oenothera biennis	LOTUS Database	35616633
Osyris alba	LOTUS Database	35616633
Parameria laevigata	LOTUS Database	35616633
Parthenocissus tricuspidata	LOTUS Database	35616633
Paullinia cupana	LOTUS Database	35616633
Pavetta owariensis	LOTUS Database	35616633
Pentadesma butyracea	LOTUS Database	35616633
Persicaria hydropiper	LOTUS Database	35616633
Persicaria lapathifolia	LOTUS Database	35616633
Phaseolus vulgaris	LOTUS Database	35616633
Phoenix loureiroi	LOTUS Database	35616633
Phyllanthus emblica	LOTUS Database	35616633
Phyllocladus alpinus	LOTUS Database	35616633
Picea abies	LOTUS Database	35616633
Pinalia floribunda	LOTUS Database	35616633
Pinus massoniana	LOTUS Database	35616633
Pinus sylvestris	LOTUS Database	35616633
Platanus orientalis	LOTUS Database	35616633
Platycarya strobilacea	LOTUS Database	35616633
Podocarpus fasciculus	LOTUS Database	35616633
Podocarpus macrophyllus	LOTUS Database	35616633
Polygonum maritimum	LOTUS Database	35616633
Potentilla anserina	LOTUS Database	35616633
Potentilla erecta	LOTUS Database	35616633
Potentilla fruticosa	LOTUS Database	35616633
Potentilla viscosa	LOTUS Database	35616633
Prinsepia utilis	LOTUS Database	35616633
Prosopis juliflora	LOTUS Database	35616633
Prunus avium	LOTUS Database	35616633
Prunus dulcis	LOTUS Database	35616633
Prunus maximowiczii	LOTUS Database	35616633
Prunus mume	LOTUS Database	35616633
Prunus prostrata	LOTUS Database	35616633
Prunus yedoensis	LOTUS Database	35616633
Pseudocedrela kotschyi	LOTUS Database	35616633
Pseudotsuga menziesii	LOTUS Database	35616633
Psidium cattleianum	LOTUS Database	35616633
Psidium guajava	LOTUS Database	35616633
Pyracantha coccinea	LOTUS Database	35616633
Pyrola incarnata	LOTUS Database	35616633
Quercus acutissima	LOTUS Database	35616633
Quercus coccifera	LOTUS Database	35616633
Quercus dentata	LOTUS Database	35616633
Quercus ilex	LOTUS Database	35616633
Quercus miyagii	LOTUS Database	35616633
Quercus robur	LOTUS Database	35616633
Rheum australe	LOTUS Database	35616633
Rhizophora stylosa	LOTUS Database	35616633
Rhodiola semenovii	LOTUS Database	35616633
Rhododendron dauricum	LOTUS Database	35616633
Rhododendron decorum	LOTUS Database	35616633
Rhododendron mucronatum	LOTUS Database	35616633
Rhododendron spinuliferum	LOTUS Database	35616633
Rodgersia sambucifolia	LOTUS Database	35616633
Rosa canina	LOTUS Database	35616633
Rosa chinensis	LOTUS Database	35616633
Rosa cymosa	LOTUS Database	35616633
Rosa henryi	LOTUS Database	35616633
Rosa laevigata	LOTUS Database	35616633
Rosa transmorrisonensis	LOTUS Database	35616633
Rubus glaucus	LOTUS Database	35616633
Rumex acetosa	LOTUS Database	35616633
Rumex japonicus	LOTUS Database	35616633
Rumex patientia	LOTUS Database	35616633
Salacia chinensis	LOTUS Database	35616633
Sanguisorba alpina	LOTUS Database	35616633
Saraca asoca	LOTUS Database	35616633
Schisandra lancifolia	LOTUS Database	35616633
Schisandra propinqua	LOTUS Database	35616633
Scolopia spinosa	LOTUS Database	35616633
Scurrula atropurpurea	LOTUS Database	35616633
Smilax china	LOTUS Database	35616633
Smilax corbularia	LOTUS Database	35616633
Sorbus decora	LOTUS Database	35616633
Sorbus tianschanica	LOTUS Database	35616633
Spathelia excelsa	LOTUS Database	35616633
Stachyurus himalaicus	LOTUS Database	35616633
Tamarindus indica	LOTUS Database	35616633
Taxodium distichum	LOTUS Database	35616633
Tectaria subtriphylla	LOTUS Database	35616633
Terminalia brachystemma	LOTUS Database	35616633
Theobroma grandiflorum	LOTUS Database	35616633
Thujopsis dolabrata	LOTUS Database	35616633
Toona sinensis	LOTUS Database	35616633
Trewia nudiflora	LOTUS Database	35616633
Trichilia catigua	LOTUS Database	35616633
Tripterospermum chinense	LOTUS Database	35616633
Typha capensis	LOTUS Database	35616633
Ulmus davidiana	LOTUS Database	35616633
Uncaria rhynchophylla	LOTUS Database	35616633
Vachellia nilotica	LOTUS Database	35616633
Viburnum cylindricum	LOTUS Database	35616633
Viburnum opulus	LOTUS Database	35616633
Vicia faba	LOTUS Database	35616633
Vitis vinifera	LOTUS Database	35616633
Waltheria indica	LOTUS Database	35616633
Woodwardia orientalis	LOTUS Database	35616633
Xylocarpus granatum	LOTUS Database	35616633
Xylopia vielana	LOTUS Database	35616633
Zanthoxylum piperitum	LOTUS Database	35616633
Ziziphus jujuba	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromane
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Ether
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydroxyflavan (CHEBI:23053 )
a 2,3-<i>cis</i>-flavan-3-ol (CPD-7630 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.02	ALOGPS
logP	1.8	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	74 m³·mol⁻¹	ChemAxon
Polarizability	28.71 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon